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Impact of the Ligand Flexibility and Solvent on the O–O Bond Formation Step in a Highly Active Ruthenium Water Oxidation Catalyst

[Image: see text] By advanced molecular dynamics simulations, we show that for a highly active ruthenium-based water oxidation catalyst the dangling carboxylate group of the catalyst plays an important role in the crucial O–O bond formation step. The interplay of the flexible group and solvent molec...

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書目詳細資料
發表在:Inorg Chem
Main Authors: Govindarajan, Nitish, Tiwari, Ambuj, Ensing, Bernd, Meijer, Evert Jan
格式: Artigo
語言:Inglês
出版: American Chemical Society 2018
在線閱讀:https://ncbi.nlm.nih.gov/pmc/articles/PMC6220359/
https://ncbi.nlm.nih.gov/pubmed/29732882
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.inorgchem.8b00619
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